4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide

C25H34N3O4+ — CID 88546881

IUPAC4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCC[N+]3(O)CCCC3)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24(30)27-23(18(2)29)25(31)26-14-17-28(32)15-4-5-16-28/h6-13,18,23,29,32H,3-5,14-17H2,1-2H3,(H-,26,27,30,31)/p+1/t18-,23+/m1/s1
InChIKeyOSRJXLOBRBYYFD-JPYJTQIMSA-O
MW440.56 g/mol
LogP2.51
Rot. Bonds9

About 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide

4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 88546881) has the molecular formula C25H34N3O4+ and a molecular weight of 440.56 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide
PubChem CID88546881
Molecular FormulaC25H34N3O4+
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCC[N+]3(O)CCCC3)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C25H33N3O4/c1-3-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24(30)27-23(18(2)29)25(31)26-14-17-28(32)15-4-5-16-28/h6-13,18,23,29,32H,3-5,14-17H2,1-2H3,(H-,26,27,30,31)/p+1/t18-,23+/m1/s1
InChIKeyOSRJXLOBRBYYFD-JPYJTQIMSA-O
XLogP2.51
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
CID 59697916
N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide
CID 59697006
N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane
CID 159620953
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 59829953
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
CID 59697962
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide
CID 59697433
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
4-[4-[2-(3,3-dimethylbutanoylamino)ethyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 58991118
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide (CID 88546881) is 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide is CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCC[N+]3(O)CCCC3)[C@@H](C)O)cc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is OSRJXLOBRBYYFD-JPYJTQIMSA-O. The full InChI is InChI=1S/C25H33N3O4/c1-3-19-6-8-20(9-7-19)21-10-12-22(13-11-21)24(30)27-23(18(2)29)25(31)26-14-17-28(32)15-4-5-16-28/h6-13,18,23,29,32H,3-5,14-17H2,1-2H3,(H-,26,27,30,31)/p+1/t18-,23+/m1/s1.
What are the key properties of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide?
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 440.56 g/mol, XLogP of 2.51, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 88546881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).